dft计算红外光谱的微观到宏观尺度,用于光谱特征提取和介电响应估计

IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
S. Lambrakos, A. Shabaev, S. Wallace, L. Massa
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引用次数: 0

摘要

从目标分子中提取实验光谱特征,用于检测目的,可以通过与数据库中的模板光谱进行比较来实现。本研究继续提出密度泛函理论(DFT)的概念。dft计算的光谱可以很好地与测量的光谱进行比较,因为它们在更大的时空尺度上具有可扩展性。具体来说,本研究的重点是dft计算的红外光谱在中观和宏观尺度上的可扩展性,以及使用不同红外光谱测量的介电响应特征。本文描述了咖啡因红外光谱可扩展性的实例分析。咖啡因只是作为一个可以应用于PFAS分子分析的例子,这是我们的主要兴趣。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Micro-to-macroscaling of DFT-calculated IR spectra for spectrum-feature extraction and estimation of dielectric response
Extraction of experimental spectrum features from target molecules, for purpose of their detection, can be achieved by comparison to template spectra within a database. This study continues presentation of the concept of using density functional theory (DFT). DFT-calculated spectra are well posed for comparison to measured spectra, to the extent of their scalability to larger space–time scales. Specifically, the focus of this study is the scalability of DFT-calculated IR spectra with respect to meso- and macroscales, characteristic of dielectric response as measured using different IR spectroscopies. A case-study analysis concerning IR spectra scalability for caffeine is described. Caffeine is only used as an example of analysis that can be applied to PFAS molecules, which are our major interest.
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来源期刊
Canadian Journal of Chemistry
Canadian Journal of Chemistry 化学-化学综合
CiteScore
1.90
自引率
9.10%
发文量
99
审稿时长
1 months
期刊介绍: Published since 1929, the Canadian Journal of Chemistry reports current research findings in all branches of chemistry. It includes the traditional areas of analytical, inorganic, organic, and physical-theoretical chemistry and newer interdisciplinary areas such as materials science, spectroscopy, chemical physics, and biological, medicinal and environmental chemistry. Articles describing original research are welcomed.
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